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Admin: Created page with "Notes on Chemkin file format Example Chemkin file for heptane combustion can be found here: https://www-pls.llnl.gov/data/docs/science_and_technology/chemistry/combustion/heptan..."

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Created page with "Notes on Chemkin file format Example Chemkin file for heptane combustion can be found here: https://www-pls.llnl.gov/data/docs/science_and_technology/chemistry/combustion/heptan..."

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Notes on Chemkin file format

Example Chemkin file for heptane combustion can be found here: https://www-pls.llnl.gov/data/docs/science_and_technology/chemistry/combustion/heptanesymp159_mec.txt

Chemkin file format documentation can be found here: http://www.frad.t.u-tokyo.ac.jp/public/chemkin/CKm_inp.html.en#CHEM1

==Reactions==

Reactions block is designated by the word <code>REACTIONS</code>. Each line lists, in the following order:
* Reaction scheme
* A (default units: mol-cm-s-K)
* b (no units)
* E (default units: cal/mol)

where the constants are in the Arrhenius form,

<math>
k = A T^b \exp( -\frac{E}{RT} )
</math>

An example Reactions section of a Chemkin file format is given below.

<pre>
REACTIONS
ch4+h=>ch3+h2 1.727e+04 3.000 8223.95
ch3+h2=>ch4+h 6.610e+02 3.000 7744.02
ch4+oh=>ch3+h2o 1.930e+05 2.400 2106.12
ch3+h2o=>ch4+oh 4.820e+02 2.900 14859.94
</pre>

If you want to specify the units of the constants to be something other than the default, you can specify them this way:

<pre>
REACTIONS KJOULES/MOLE
2CH4+O2=>2CO+4H2 7.824435194e13 0.0 0.12552
CH4+H2O=>CO+3H2 3.1E11 0.0 0.12552
CO+H2O=>CO2+H2 2.75E12 0.0 0.08368
2H2+O2<=>2H2O 4.44566E21 -1.0 0.16736
</pre>

[[Category:Cantera]]

Chemkin - Revision history

Admin at 08:42, 17 April 2017

Admin: Created page with "Notes on Chemkin file format Example Chemkin file for heptane combustion can be found here: https://www-pls.llnl.gov/data/docs/science_and_technology/chemistry/combustion/heptan..."